smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NNC(C#N)=C1N=c2ccccc2=N1 | 13,122,037 | [C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][N][C][Branch1][Ring1][C][#N][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
NCc1cc(C(=O)NCC2CCCCC2)n[nH]1 | 1,966,765,049 | [N][C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][=N][NH1][Ring1][#C] |
CC[S@](N)(=O)=N[C@H](C)CCc1ccco1 | 404,681,253 | [C][C][S@][Branch1][C][N][=Branch1][C][=O][=N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][O][Ring1][Branch1] |
O=C(C[C@@H]1C[C@H]2C[C@H]2C1)[C@@H]1C[C@@H]2OCC[C@@H]2N1 | 1,906,211,371 | [O][=C][Branch1][N][C][C@@H1][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][=Branch1][C@@H1][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2] |
COc1ccc(C(=O)N[C@@H](C)CNC(=O)c2ccoc2)cc1C(C)C | 1,454,553,760 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C][Branch1][C][C][C] |
CC(C)[C@@H]1CCC[C@@]1(CN)N1C[C@H]2C[C@H]1CN2C(=O)OC(C)(C)C | 2,018,733,769 | [C][C][Branch1][C][C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C1NCC[C@@H]1Oc1ccnc2ccccc12 | 585,651,747 | [O][=C][N][C][C][C@@H1][Ring1][Branch1][O][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
CS(=O)(=O)Cc1cccc(NC(=O)C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 | 746,991,092 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][=C][Ring2][Ring1][=Branch2] |
C[C@H]1C[C@@H](C)CN1C[C@@H]1CCC[C@@](N)(CO)C1 | 403,086,960 | [C][C@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
Cc1ccc(C(=O)NNC(=O)C2=Cc3cc(F)ccc3OC2)cc1F | 774,055,460 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][C][=C][Ring2][Ring1][#Branch1][F] |
NC[C@@]1(N2C[C@H]3C[C@@H](CN(Cc4ccccc4)C3)C2)CC[C@@H]2CC[C@@H]21 | 2,308,177,821 | [N][C][C@@][Branch2][Ring1][O][N][C][C@H1][C][C@@H1][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][Ring2][Ring1][#Branch1] |
CCCSCC(=O)N(C)C[C@@H]1CCCN1C(=O)C1(C2CC2)CC1 | 1,701,079,346 | [C][C][C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1] |
C[S@@](=O)CCNC(=O)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1 | 788,010,577 | [C][S@@][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] |
C[C@@H]1C[C@@H]1CN1CCOC2(CCC(O)CC2)C1 | 1,909,507,521 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][O][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][N] |
O=C(NC[C@@H]1C[C@]12CCOC2)c1ccc(Br)cc1I | 2,142,279,996 | [O][=C][Branch1][=C][N][C][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][I] |
Cc1nc(C)n(C[C@@H]2CCCN(c3nnc(-c4cnn(C)c4)n3CC(C)(C)C(C)C)C2)n1 | 1,492,757,465 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring2][=C][C][C@@H1][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][N][=Ring2][Ring1][#C] |
CSc1ccc(CN2C[C@@H]3C[C@]3(O)C2)o1 | 895,652,193 | [C][S][C][=C][C][=C][Branch1][#C][C][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][O][C][Ring1][#Branch1][O][Ring1][=N] |
NC[C@@H]1CCCC[C@H]1N1CCC=C[C@@H]1C(=O)O | 2,020,734,323 | [N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][=C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COC(=O)CCCc1nc(CN2C(=O)N[C@](C)(CCc3ccc4c(c3)OCO4)C2=O)no1 | 609,495,823 | [C][O][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch2][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C][=O][=N][O][Ring2][Ring1][=Branch2] |
Cc1nocc1C(=O)N(C)[C@H](C)CNCCF | 1,666,981,687 | [C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][F] |
CCCOCC(=O)NC[C@@H]1CCN(C(=O)C(C)(C)C(C)C)C[C@H]1C | 1,489,187,711 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C] |
CCC1([C@H](O)CC2CC(F)C2)CNC1 | 1,929,693,553 | [C][C][C][Branch1][#C][C@H1][Branch1][C][O][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C][N][C][Ring1][N] |
C[C@H](NC(=O)C[C@@H]1CCNC1)[C@H]1CC1(F)F | 1,936,995,221 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C@@H1][C][C][N][C][Ring1][Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
N[C@]1(CCCNC2(C3CCC3)CC2)CCOC1 | 1,947,378,157 | [N][C@][Branch2][Ring1][C][C][C][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch1][C][C][O][C][Ring1][S] |
Cc1nn(C)cc1[C@@H]1NCCCCS1 | 723,656,616 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][N][C][C][C][C][S][Ring1][#Branch1] |
C=CCNC(=O)Nc1ccc(NC(=O)CCn2ncn(C)c2=O)cc1 | 338,678,299 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] |
CCC1(N=c2nc(C(=O)O)[nH]cc2C)CC1 | 1,940,058,231 | [C][C][C][Branch2][Ring1][C][N][=C][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][NH1][C][=C][Ring1][=Branch2][C][C][C][Ring1][=C] |
CC1(C)[C@H](O)[C@@H](O)CN1Cc1ccc(F)cc1 | 2,010,581,630 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN(Cc1ncc[nH]1)C(=O)[C@@H]1[C@H]2CCCC[C@H]21 | 252,633,630 | [C][N][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
CCCCCCN(C)C[C@@H]1COCCN1C | 2,243,504,124 | [C][C][C][C][C][C][N][Branch1][C][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C] |
CC(C)C#CC(=O)N1CC[C@@H](NC(=O)c2cn(C)c(=O)n2C)[C@@H](C)C1 | 1,074,027,409 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][C] |
CC(C)[C@H]1C[C@H](CNC(=O)Nc2ccc(N3CCC3=O)cc2)CCO1 | 573,539,204 | [C][C][Branch1][C][C][C@H1][C][C@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][Ring1][Ring2][=O][C][=C][Ring1][O][C][C][O][Ring2][Ring1][=Branch1] |
CN(CCc1ccccc1C(=O)N[C@@H](CO)Cc1ccc(O)cc1)C(=O)OC(C)(C)C | 1,152,183,046 | [C][N][Branch2][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc2occc2c([C@H](O)[C@@H]2CC[C@H]2N)n1 | 2,248,534,467 | [C][C][=C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][N][C@H1][Branch1][C][O][C@@H1][C][C][C@H1][Ring1][Ring2][N][=N][Ring1][S] |
CC(=O)N(C)CCNC[C@@H]1CCS[C@@H](C)C1 | 1,976,824,423 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C@@H1][C][C][S][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H](N1CCC[C@@](O)(CC(=O)O)C1)C1(F)CC1 | 1,997,999,598 | [C][C@@H1][Branch2][Ring1][Ring2][N][C][C][C][C@@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][O][C][Branch1][C][F][C][C][Ring1][Ring2] |
Cn1c(=O)c2cc(C(=O)NC3C[C@@H]4CCC[C@H](C3)N4Cc3ccccc3)n(C)c2n(C)c1=O | 1,119,379,713 | [C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Ring2][Ring1][=Branch2][N][Branch1][C][C][C][Ring2][Ring1][#C][=O] |
CC1(C)CN(Cc2ccc(C#N)cc2)C[C@H]1NC(=O)[C@H]1COC(=O)N1 | 974,534,907 | [C][C][Branch1][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C@H1][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][O][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CCN1CCc2cc(C3(O)CCC(CNC(=O)OC(C)(C)C)CC3)ccc21 | 2,163,064,234 | [C][C][N][C][C][C][=C][C][Branch2][Ring1][=N][C][Branch1][C][O][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2] |
O=C(NC[C@H]1CCCCO1)[C@@H]1Cc2ccccc2O[C@H]1C(F)F | 930,688,391 | [O][=C][Branch1][O][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][#Branch2][C][Branch1][C][F][F] |
CC(C)c1nsc(CN2CC[C@](C)(NC(=O)CC(C)(F)F)C2)n1 | 1,368,172,105 | [C][C][Branch1][C][C][C][=N][S][C][Branch2][Ring1][N][C][N][C][C][C@][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][=C][=N][Ring2][Ring1][Ring2] |
Cc1cccc(C(=O)N[C@@H](C)CNCCc2scnc2C)c1F | 1,716,438,419 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][F] |
Cc1csc(CN[C@H](C)CN(C)C(=O)c2cc3n(c2)CCCC3)n1 | 1,379,337,483 | [C][C][=C][S][C][Branch2][Ring1][#C][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] |
CC(=O)[C@H]1CCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C1 | 1,979,727,592 | [C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=N] |
CCn1cnnc1C(=O)[C@](C)(O)[C@H]1CC1(C)C | 2,215,010,140 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
O=C(N[C@@H](c1ccccn1)C1CCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 | 1,618,161,034 | [O][=C][Branch2][Ring1][Ring1][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][S] |
Cc1noc(COc2cccc(I)c2)c1N | 704,148,086 | [C][C][=N][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][=C][Ring1][=C][N] |
CCc1nc(Br)cc(-c2cc3cc(Cl)ccc3o2)n1 | 129,506,657 | [C][C][C][=N][C][Branch1][C][Br][=C][C][Branch1][P][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=N][Ring1][P] |
Cc1nc(CC2CCC2)nc(O)c1CCCN | 2,014,100,515 | [C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][=N][C][Branch1][C][O][=C][Ring1][N][C][C][C][N] |
CS[C@H]1CCN(C[C@@H]2COCC(C)(C)N2)C1 | 1,980,193,627 | [C][S][C@H1][C][C][N][Branch1][S][C][C@@H1][C][O][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][Branch2][C][Ring1][=C] |
CC[C@@H]1CCN(CC23CC(C(=O)O)(CO2)C3)C1 | 1,996,451,714 | [C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch1][C][O][Ring1][Branch2][C][Ring1][=Branch2][C][Ring1][#C] |
CCN(Cc1ccco1)[C@H]1CNCC12CC2 | 2,211,540,509 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
CN(Cc1ccc(C#N)s1)C[C@@H]1CCCN1C(=O)c1nnn(C)n1 | 960,802,814 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
O=C(OC[C@H]1CC[C@@H](C(F)(F)F)O1)c1c[nH]nc1-c1ccncc1 | 922,365,023 | [O][=C][Branch2][Ring1][Ring2][O][C][C@H1][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] |
Cc1nnsc1CN1CC[C@H](NC(=O)C[C@H](C)c2ccco2)[C@H]1C | 1,436,483,692 | [C][C][N][=N][S][C][=Ring1][Branch1][C][N][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring1][S][C] |
CN(C[C@H]1CCCO1)[C@H](CN)c1c(F)cc(Br)cc1F | 2,170,710,199 | [C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][Branch1][Ring1][C][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |
O=C(Cn1ccccc1=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3F)C[C@@H]21 | 1,787,017,417 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][F][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
CCNCC1(CN(C)Cc2nn(CC)cc2Br)CCC1 | 2,238,571,921 | [C][C][N][C][C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][Br][C][C][C][Ring1][S] |
CCN(CC)CCN(C(=O)C[C@@H](NC(N)=O)c1cccc(C)c1)[C@@H]1CCS(=O)(=O)C1 | 503,448,598 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1F | 1,861,388,362 | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC1CC(CN(C)C[C@@H](O)CN(C)C(=O)c2ccc3cc[nH]c3c2)C1 | 1,403,911,278 | [C][C][C][C][Branch2][Ring1][P][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch2] |
C[C@H]1CC[C@H](C)N1CC(=O)N(C)CCNCc1ccc(C2CC2)cc1 | 1,714,796,181 | [C][C@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] |
Cc1cccc(CNC/C=C/CNC(=O)[C@H]2CCCc3n[nH]cc32)c1 | 1,274,026,536 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch2] |
C=CCN(C(=O)NCCS(=O)(=O)N1CCCC1)[C@H](C)COC | 897,943,997 | [C][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][C][C][O][C] |
CNC1CCC(N(C)C2CCC(O)CC2)CC1 | 1,997,580,846 | [C][N][C][C][C][C][Branch1][S][N][Branch1][C][C][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
C#CCNC(=O)CN[C@H]1C[C@H]2CC[C@H]1N(C(=O)C1(COC)CCC1)C2 | 1,204,581,833 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][C][Ring1][#Branch1][C][Ring1][#C] |
C[C@@H]1CN(C(=O)N(C)CCC2CCC2)CCN1 | 1,997,782,586 | [C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][Ring2][C][C][N][Ring1][S] |
CC(C)(C)OC(=O)NC/C=C/CNC(=O)NC[C@@H](CO)Cc1ccc(C(F)(F)F)cc1 | 1,229,382,213 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CN(CC[C@H](N)c1cccc(Br)c1)CC1(O)CCC1 | 1,914,592,832 | [C][N][Branch2][Ring1][C][C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][C][C][Ring1][Branch1] |
CCC[C@H](C)N1C[C@@H]2COC[C@@]2(C(=O)O)C1 | 1,976,949,845 | [C][C][C][C@H1][Branch1][C][C][N][C][C@@H1][C][O][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][O] |
Cc1cc(C(=O)NC[C@H](CCO)c2ccccc2)cc(NC2CC2)n1 | 1,362,128,749 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch2] |
CNC(=O)[C@H](C)N1CC[C@@H](CNC(=O)C2(C(=O)NC)CC2)C1 | 1,567,415,307 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch1][C][Ring1][S] |
Fc1cc(CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c2ncccc2c1 | 489,665,583 | [F][C][=C][C][Branch2][Ring1][=N][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CN1C(=O)COc2ccc(NC(=O)CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc21 | 524,749,903 | [C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][=N] |
C[C@@H](Nc1cccc(-c2cnco2)c1)c1ccc(N2CCCC2=O)cc1 | 182,834,144 | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] |
CCOC(=O)CCN1C[C@H](CNC(=O)OC(C)(C)C)C2(CCC2)C1 | 1,999,247,280 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
CCCCn1nc(C(=O)NN=Cc2ccc(F)cc2F)c2ccccc2c1=O | 916,324,558 | [C][C][C][C][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] |
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2nc(Cl)cnc2c1 | 1,212,250,206 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][Cl][C][=N][C][Ring1][#Branch1][=C][Ring1][O] |
O=C(Nc1ccc(N2CCSCC2)c(Cl)c1)c1cnn(Cc2ccccc2Cl)c1 | 303,060,337 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][S][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][=N] |
C[C@]12COC[C@H]1CN(C(=O)c1cccc(OCc3cscn3)c1)C2 | 618,722,275 | [C][C@][C][O][C][C@H1][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N][C][Ring2][Ring1][#Branch1] |
CN(Cc1ccsc1)C[C@H](O)CF | 386,164,980 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][Branch1][C][O][C][F] |
NC1(CC(=O)Nc2ccc(F)cn2)CCCC1 | 88,248,586 | [N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][C][Ring1][S] |
CC(C)[C@@H](C)C(=O)NC1(CNC(=O)C[C@@H]2CCC(F)(F)C2)CC1 | 1,400,606,642 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][C][Ring1][#C] |
Cc1cc(C(=O)N[C@H](CNc2cnc(C#N)cn2)C2CC2)no1 | 1,109,752,276 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][C][Ring1][Ring1][=N][O][Ring2][Ring1][=Branch1] |
CN(Cc1ccccc1C#N)[C@@H]1CCN(C(=O)C2CS(=O)(=O)C2)C1 | 971,592,100 | [C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][=N] |
CCOC(=O)C1CCN(C(=O)[C@@H]2C[C@@H]2c2cccc(OC)c2)CC1 | 359,050,207 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] |
CC[C@@H](C)[C@H](Br)CNS(=O)(=O)CC1CC(C)C1 | 1,942,808,566 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][Br][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][Ring1][Branch1] |
CCN(C)C(=O)Cn1c(C)nnc1N1CCC[C@](C)(C#N)C1 | 1,515,277,498 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][Ring1][=Branch2] |
CN(CC[C@H](N)COCc1ccccc1)[C@H]1CO[C@H](C(F)(F)F)C1 | 2,013,105,098 | [C][N][Branch2][Ring1][C][C][C][C@H1][Branch1][C][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N[C@@H](C1CCCCC1)C(F)(F)F | 622,421,426 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=N][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring1][=N][N][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@H](F)C(=O)NC[C@@H](NC(=O)c1cccc(C)c1F)C(C)C | 1,376,067,958 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F][C][Branch1][C][C][C] |
COc1cc(F)c([C@@H](C)NC(=O)C(C)(C)n2cnc(C)c2)cc1OC | 896,357,243 | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] |
CN[C@H](c1nn(C)cc1C)c1ncnn1C(C)C | 723,529,233 | [C][N][C@H1][Branch1][N][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] |
Cc1cnccc1C(=O)NC[C@@H](C)NCC[C@H]1CC1(Cl)Cl | 1,714,233,101 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] |
BrC[C@H]1[C@@H]2C[C@H]1CN2c1nnc([C@@H]2CCCO2)s1 | 2,311,970,600 | [Br][C][C@H1][C@@H1][C][C@H1][Ring1][Ring2][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] |
CCN(CC)CCOc1ccc(C(N)=S)c(Br)c1 | 228,227,955 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][C][Branch1][C][Br][=C][Ring1][#Branch2] |
CN[C@@H](C)CCN(C)C[C@H]1CCC[C@H](C)O1 | 2,210,967,858 | [C][N][C@@H1][Branch1][C][C][C][C][N][Branch1][C][C][C][C@H1][C][C][C][C@H1][Branch1][C][C][O][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1C[C@@H]2CN([C@H](CN)c3ccc(Br)cc3F)C[C@H]2C1 | 1,881,501,329 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch2][Ring1][C][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
C[C@H](CN(C)C(=O)/C=C\c1ccco1)NCCOc1ccc(F)cc1 | 1,725,471,415 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
Cc1ccc2cc(C(=O)NC[C@@H]3CCN(C(=O)C4=CCCC4)[C@@H]3c3cccnc3)sc2c1 | 1,812,221,044 | [C][C][=C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Branch1][C@@H1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] |